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Search results for: supercell
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class="col-md-9 mx-auto"> <form method="get" action="https://publications.waset.org/abstracts/search"> <div id="custom-search-input"> <div class="input-group"> <i class="fas fa-search"></i> <input type="text" class="search-query" name="q" placeholder="Author, Title, Abstract, Keywords" value="supercell"> <input type="submit" class="btn_search" value="Search"> </div> </div> </form> </div> </div> <div class="row mt-3"> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Commenced</strong> in January 2007</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Frequency:</strong> Monthly</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Edition:</strong> International</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Paper Count:</strong> 7</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: supercell</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">7</span> Calculated Structural and Electronic Properties of Mg and Bi </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=G.%20Patricia%20Abdel%20Rahim">G. Patricia Abdel Rahim</a>, <a href="https://publications.waset.org/abstracts/search?q=Jairo%20Arbey%20Rodriguez%20M"> Jairo Arbey Rodriguez M</a>, <a href="https://publications.waset.org/abstracts/search?q=Mar%C3%ADa%20Guadalupe%20Moreno%20Armenta"> María Guadalupe Moreno Armenta</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The present study shows the structural, electronic and magnetic properties of magnesium (Mg) and bismuth (Bi) in a supercell (1X1X5). For both materials were studied in five crystalline structures: rock salt (NaCl), cesium chloride (CsCl), zinc-blende (ZB), wurtzite (WZ), and nickel arsenide (NiAs), using the Density Functional Theory (DFT), the Generalized Gradient Approximation (GGA), and the Full Potential Linear Augmented Plane Wave (FP-LAPW) method. By means of fitting the Murnaghan's state equation we determine the lattice constant, the bulk modulus and it's derived with the pressure. Also we calculated the density of states (DOS) and the band structure. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=bismuth" title="bismuth">bismuth</a>, <a href="https://publications.waset.org/abstracts/search?q=magnesium" title=" magnesium"> magnesium</a>, <a href="https://publications.waset.org/abstracts/search?q=pseudo-potential" title=" pseudo-potential"> pseudo-potential</a>, <a href="https://publications.waset.org/abstracts/search?q=supercell" title=" supercell "> supercell </a> </p> <a href="https://publications.waset.org/abstracts/23175/calculated-structural-and-electronic-properties-of-mg-and-bi" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/23175.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">822</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">6</span> Theoretical Study of Substitutional Phosphorus and Nitrogen Pairs in Diamond</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Tahani%20Amutairi">Tahani Amutairi</a>, <a href="https://publications.waset.org/abstracts/search?q=Paul%20May"> Paul May</a>, <a href="https://publications.waset.org/abstracts/search?q=Neil%20Allan"> Neil Allan</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Many properties of semiconductor materials (mechanical, electronic, magnetic, and optical) can be significantly modified by introducing a point defect. Diamond offers extraordinary properties as a semiconductor, and doping seems to be a viable method of solving the problem associated with the fabrication of diamond-based electronic devices in order to exploit those properties. The dopants are believed to play a significant role in reducing the energy barrier to conduction and controlling the mobility of the carriers and the resistivity of the film. Although it has been proven that the n-type diamond semiconductor can be obtained with phosphorus doping, the resulting ionisation energy and mobility are still inadequate for practical application. Theoretical studies have revealed that this is partly because the effects of the many phosphorus atoms incorporated in the diamond lattice are compensated by acceptor states. Using spin-polarised hybrid density functional theory and a supercell approach, we explored the effects of bonding one N atom to a P in adjacent substitutional sites in diamond. A range of hybrid functional, including HSE06, B3LYP, PBE0, PBEsol0, and PBE0-13, were used to calculate the formation, binding, and ionisation energies, in order to explore the solubility and stability of the point defect. The equilibrium geometry and the magnetic and electronic structures were analysed and presented in detail. The defect introduces a unique reconstruction in a diamond where one of the C atoms coordinated with the N atom involved in the elongated C-N bond and creates a new bond with the P atom. The simulated infrared spectra of phosphorus-nitrogen defects were investigated with different supercell sizes and found to contain two sharp peaks at the edges of the spectrum, one at a high frequency 1,379 cm⁻¹ and the second appearing at the end range, 234 cm⁻¹, as obtained with the largest supercell (216). <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=HSE06" title=" HSE06"> HSE06</a>, <a href="https://publications.waset.org/abstracts/search?q=B3LYP" title=" B3LYP"> B3LYP</a>, <a href="https://publications.waset.org/abstracts/search?q=PBE0" title=" PBE0"> PBE0</a>, <a href="https://publications.waset.org/abstracts/search?q=PBEsol0" title=" PBEsol0"> PBEsol0</a>, <a href="https://publications.waset.org/abstracts/search?q=PBE0-13" title=" PBE0-13"> PBE0-13</a> </p> <a href="https://publications.waset.org/abstracts/141366/theoretical-study-of-substitutional-phosphorus-and-nitrogen-pairs-in-diamond" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/141366.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">84</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">5</span> Ab Initio Approach to Generate a Binary Bulk Metallic Glass Foam</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Jonathan%20Galvan-Colin">Jonathan Galvan-Colin</a>, <a href="https://publications.waset.org/abstracts/search?q=Ariel%20Valladares"> Ariel Valladares</a>, <a href="https://publications.waset.org/abstracts/search?q=Renela%20Valladares"> Renela Valladares</a>, <a href="https://publications.waset.org/abstracts/search?q=Alexander%20Valladares"> Alexander Valladares</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Both porous materials and bulk metallic glasses have been studied due to their potential applications and their exceptional physical and chemical properties. However, each material presents certain drawbacks which have been thought to be overcome by generating bulk metallic glass foams (BMGF). Although some experimental reports have been performed on multicomponent BMGF, still no ab initio works have been published, as far as we know. We present an approach based on the expanding lattice (EL) method to generate binary amorphous nanoporous Cu64Zr36. Starting from two different configurations: a 108-atom crystalline cubic supercell (cCu64Zr36) and a 108-atom amorphous supercell (aCu64Zr36), both with an initial density of 8.06 g/cm3, we applied EL method to halve the density and to get 50% of porosity. After the lattice expansion the supercells were subject to ab initio molecular dynamics for 500 steps at constant room temperature. Then, the samples were geometry-optimized and characterized with the pair and radial distribution functions, bond-angle distributions and a coordination number analysis. We found that pores appeared along specific spatial directions different from one to another and that they differed in size and form as well, which we think is related to the initial structure. Due to the lack of experimental counterparts our results should be considered predictive and further studies are needed in order to handle a larger number of atoms and its implication on pore topology. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=ab%20initio%20molecular%20dynamics" title="ab initio molecular dynamics">ab initio molecular dynamics</a>, <a href="https://publications.waset.org/abstracts/search?q=bulk%20mettalic%20glass" title=" bulk mettalic glass"> bulk mettalic glass</a>, <a href="https://publications.waset.org/abstracts/search?q=porous%20alloy" title=" porous alloy"> porous alloy</a> </p> <a href="https://publications.waset.org/abstracts/4111/ab-initio-approach-to-generate-a-binary-bulk-metallic-glass-foam" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/4111.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">263</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">4</span> Analysis of Scattering Behavior in the Cavity of Phononic Crystals with Archimedean Tilings</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Yi-Hua%20Chen">Yi-Hua Chen</a>, <a href="https://publications.waset.org/abstracts/search?q=Hsiang-Wen%20Tang"> Hsiang-Wen Tang</a>, <a href="https://publications.waset.org/abstracts/search?q=I-Ling%20Chang"> I-Ling Chang</a>, <a href="https://publications.waset.org/abstracts/search?q=Lien-Wen%20Chen"> Lien-Wen Chen</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The defect mode of two-dimensional phononic crystals with Archimedean tilings was explored in the present study. Finite element method and supercell method were used to obtain dispersion relation of phononic crystals. The simulations of the acoustic wave propagation within phononic crystals are demonstrated. Around the cavity which is created by removing several cylinders in the perfect Archimedean tilings, whispering-gallery mode (WGM) can be observed. The effects of the cavity geometry on the WGM modes are investigated. The WGM modes with high Q-factor and high cavity pressure can be obtained by phononic crystals with Archimedean tilings. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=defect%20mode" title="defect mode">defect mode</a>, <a href="https://publications.waset.org/abstracts/search?q=Archimedean%20tilings" title=" Archimedean tilings"> Archimedean tilings</a>, <a href="https://publications.waset.org/abstracts/search?q=phononic%20crystals" title=" phononic crystals"> phononic crystals</a>, <a href="https://publications.waset.org/abstracts/search?q=whispering-gallery%20modes" title=" whispering-gallery modes"> whispering-gallery modes</a> </p> <a href="https://publications.waset.org/abstracts/47506/analysis-of-scattering-behavior-in-the-cavity-of-phononic-crystals-with-archimedean-tilings" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/47506.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">508</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">3</span> Tornadic Waterspout Impacts on Coastal Zones</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Matthew%20J.%20Glanville">Matthew J. Glanville</a>, <a href="https://publications.waset.org/abstracts/search?q=Christian%20J.%20Rohr"> Christian J. Rohr</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Coastal waterspout activity is known to occur globally over a wide climatic range. This study has focussed on recent tornadic waterspout activity along the temperate New South Wales coastline of Australia. Recent tornadic waterspout impacts were surveyed at Kurnell, Kiama, and Lennox Head in coastal New South Wales and are thought to have formed either wholly or partly offshore. It is proposed that a warm, moist layer of air at the sea surface creates more unstable atmospheric conditions than would an approaching supercell path over land, and hence a greater propensity to generate a tornadic event. Measured and observed wind velocities in the vicinity of 60 ms-1 associated with the observed tornadic waterspouts are considerably higher in magnitude than the basic wind speed presented in AS1170.2 for an estimated return period of 2000 years in Region A. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=coastal" title="coastal">coastal</a>, <a href="https://publications.waset.org/abstracts/search?q=survey" title=" survey"> survey</a>, <a href="https://publications.waset.org/abstracts/search?q=tornadic" title=" tornadic"> tornadic</a>, <a href="https://publications.waset.org/abstracts/search?q=waterspout" title=" waterspout"> waterspout</a> </p> <a href="https://publications.waset.org/abstracts/57406/tornadic-waterspout-impacts-on-coastal-zones" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/57406.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">225</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">2</span> Computational Determination of the Magneto Electronic Properties of Ce₁₋ₓCuₓO₂ (x=12.5%): Emerging Material for Spintronic Devices</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Aicha%20Bouhlala">Aicha Bouhlala</a>, <a href="https://publications.waset.org/abstracts/search?q=Sabah%20Chettibi"> Sabah Chettibi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Doping CeO₂ with transition metals is an effective way of tuning its properties. In the present work, we have performed self-consistent ab-initio calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on the density functional theory (DFT) as implemented in the Wien2k simulation code to study the structural, electronic, and magnetic properties of the compound Ce₁₋ₓCuₓO₂ (x=12.5%) fluorite type oxide and to explore the effects of dopant Cu in ceria. The exchange correlation potential has been treated using the Perdew-Burke-Eenzerhof revised of solid (PBEsol). In structural properties, the equilibrium lattice constant is observed for the compound, which exists within the value of 5.382 A°. In electronic properties, the spin-polarized electronic bandstructure elucidates the semiconductor nature of the material in both spin channels, with the compound was observed to have a narrow bandgap on the spin-down configuration (0.162 EV) and bandgap on the spin-up (2.067 EV). Hence, the doped atom Cu plays a vital role in increasing the magnetic moments of the supercell, and the value of the total magnetic moment is found to be 2.99438 μB. Therefore, the compound Cu-doped CeO₂ shows a strong ferromagnetic behavior. The predicted results propose the compound could be a good candidate for spintronics applications. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Cu-doped%20CeO%E2%82%82" title="Cu-doped CeO₂">Cu-doped CeO₂</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=Wien2k" title=" Wien2k"> Wien2k</a>, <a href="https://publications.waset.org/abstracts/search?q=properties" title=" properties"> properties</a> </p> <a href="https://publications.waset.org/abstracts/138828/computational-determination-of-the-magneto-electronic-properties-of-ce1cuo2-x125-emerging-material-for-spintronic-devices" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/138828.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">255</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1</span> Investigation of Physical Properties of W-Doped CeO₂ and Mo-Doped CeO₂: A Density Functional Theory Study</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Aicha%20Bouhlala">Aicha Bouhlala</a>, <a href="https://publications.waset.org/abstracts/search?q=Sabah%20Chettibi"> Sabah Chettibi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> A systematic investigation on structural, electronic, and magnetic properties of Ce₀.₇₅A₀.₂₅O₂ (A = W, Mo) is performed using first-principles calculations within the framework Full-Potential Linear Augmented Plane Wave (FP-LAPW) method based on the Density Functional Theory (DFT). The exchange-correlation potential has been treated using the generalized gradient approximation (WC-GGA) developed by Wu-Cohen. The host compound CeO2 was doped with transition metal atoms W and Mo in the doping concentration of 25% to replace the Ce atom. In structural properties, the equilibrium lattice constant is observed for the W-doped CeO₂ compound which exists within the value of 5.314 A° and the value of 5.317 A° for Mo-doped CeO2. The present results show that Ce₀.₇₅A₀.₂₅O₂ (A=W, Mo) systems exhibit semiconducting behavior in both spin channels. Although undoped CeO₂ is a non-magnetic semiconductor. The band structure of these doped compounds was plotted and they exhibit direct band gap at the Fermi level (EF) in the majority and minority spin channels. In the magnetic properties, the doped atoms W and Mo play a vital role in increasing the magnetic moments of the supercell and the values of the total magnetic moment are found to be 1.998 μB for Ce₀.₇₅W₀.₂₅O₂ and to be 2.002 μB for Ce₀.₇₅Mo₀.₂₅O₂ compounds. Calculated results indicate that the magneto-electronic properties of the Ce₁₋ₓAₓO₂(A= W, Mo) oxides supply a new way to the experimentalist for the potential applications in spintronics devices. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=FP-LAPW" title="FP-LAPW">FP-LAPW</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=CeO%E2%82%82" title=" CeO₂"> CeO₂</a>, <a href="https://publications.waset.org/abstracts/search?q=properties" title=" properties"> properties</a> </p> <a href="https://publications.waset.org/abstracts/138940/investigation-of-physical-properties-of-w-doped-ceo2-and-mo-doped-ceo2-a-density-functional-theory-study" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/138940.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">215</span> </span> </div> </div> </div> </main> <footer> <div id="infolinks" class="pt-3 pb-2"> <div class="container"> <div style="background-color:#f5f5f5;" class="p-3"> <div class="row"> <div class="col-md-2"> <ul class="list-unstyled"> About <li><a href="https://waset.org/page/support">About Us</a></li> <li><a href="https://waset.org/page/support#legal-information">Legal</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/WASET-16th-foundational-anniversary.pdf">WASET celebrates its 16th foundational anniversary</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Account <li><a href="https://waset.org/profile">My Account</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Explore <li><a href="https://waset.org/disciplines">Disciplines</a></li> <li><a href="https://waset.org/conferences">Conferences</a></li> <li><a href="https://waset.org/conference-programs">Conference Program</a></li> <li><a href="https://waset.org/committees">Committees</a></li> <li><a href="https://publications.waset.org">Publications</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Research <li><a href="https://publications.waset.org/abstracts">Abstracts</a></li> <li><a href="https://publications.waset.org">Periodicals</a></li> <li><a href="https://publications.waset.org/archive">Archive</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Open Science <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Open-Science-Philosophy.pdf">Open Science Philosophy</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Open-Science-Award.pdf">Open Science Award</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Open-Society-Open-Science-and-Open-Innovation.pdf">Open Innovation</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Postdoctoral-Fellowship-Award.pdf">Postdoctoral Fellowship Award</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/Scholarly-Research-Review.pdf">Scholarly Research Review</a></li> </ul> </div> <div class="col-md-2"> <ul class="list-unstyled"> Support <li><a href="https://waset.org/page/support">Support</a></li> <li><a href="https://waset.org/profile/messages/create">Contact Us</a></li> <li><a href="https://waset.org/profile/messages/create">Report Abuse</a></li> </ul> </div> </div> </div> </div> </div> <div class="container text-center"> <hr style="margin-top:0;margin-bottom:.3rem;"> <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank" class="text-muted small">Creative Commons Attribution 4.0 International License</a> <div id="copy" class="mt-2">© 2024 World Academy of Science, Engineering and Technology</div> </div> </footer> <a href="javascript:" id="return-to-top"><i class="fas fa-arrow-up"></i></a> <div class="modal" id="modal-template"> <div class="modal-dialog"> <div class="modal-content"> <div class="row m-0 mt-1"> <div class="col-md-12"> <button type="button" class="close" data-dismiss="modal" aria-label="Close"><span aria-hidden="true">×</span></button> </div> </div> <div class="modal-body"></div> </div> </div> </div> <script src="https://cdn.waset.org/static/plugins/jquery-3.3.1.min.js"></script> <script src="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/js/bootstrap.bundle.min.js"></script> <script src="https://cdn.waset.org/static/js/site.js?v=150220211556"></script> <script> jQuery(document).ready(function() { /*jQuery.get("https://publications.waset.org/xhr/user-menu", function (response) { jQuery('#mainNavMenu').append(response); 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